Synthesis and GIAO NMR calculations for some new 4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one derivatives:: comparison of theoretical and experimental <SUP>1</SUP><i>H</i> and <SUP>13</SUP><i>C</i> chemical shifts

Yüksek H., GÜRSOY KOL Ö., Cakmak I., Alkan M.

MAGNETIC RESONANCE IN CHEMISTRY, vol.43, no.7, pp.585-587, 2005 (SCI-Expanded, Scopus) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 43 Issue: 7
  • Publication Date: 2005
  • Doi Number: 10.1002/mrc.1591
  • Journal Name: MAGNETIC RESONANCE IN CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Index Chemicus (IC)
  • Page Numbers: pp.585-587
  • Karadeniz Technical University Affiliated: No

Abstract

Four novel 3-alkyl(aryl)-4-(4-methoxycarbonylbenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (2) were synthesized by the reactions of 3-alkyl(aryl)-4-amino4,5-dihydro-1H-1,2,4-triazol-5-ones (1) with methyl 4-formylbenzoate and characterized by elemental analyses and IR, H-1 NMR, C-13 NMR and UV spectral data. In addition, isotropic H-1 and C-13 nuclear magnetic shielding constants of 2 were obtained by the gauge-including-atomic-orbital (GIAO) method at the B3LYP density functional level. The geometry of each compound was optimized using the 6-311G basis set. Copyright (c) 2005 John Wiley & Sons, Ltd.